20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride

C18H14ClN3 — CID 14196436

IUPAC20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride
SMILESCl.Cn1c2ccccc2c2ncc3[nH]c4ccccc4c3c21
InChIInChI=1S/C18H13N3.ClH/c1-21-15-9-5-3-7-12(15)17-18(21)16-11-6-2-4-8-13(11)20-14(16)10-19-17;/h2-10,20H,1H3;1H
InChIKeyWHPXGMZBDAPAIB-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.78
Rot. Bonds

About 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride

20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride (PubChem CID 14196436) has the molecular formula C18H14ClN3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride.

Molecular Properties

Compound Name20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride
PubChem CID14196436
Molecular FormulaC18H14ClN3
Molecular Weight307.78 g/mol
Exact Mass307.09
IUPAC Name20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride
SMILESCl.Cn1c2ccccc2c2ncc3[nH]c4ccccc4c3c21
InChIInChI=1S/C18H13N3.ClH/c1-21-15-9-5-3-7-12(15)17-18(21)16-11-6-2-4-8-13(11)20-14(16)10-19-17;/h2-10,20H,1H3;1H
InChIKeyWHPXGMZBDAPAIB-UHFFFAOYSA-N
XLogP4.78
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride?
The IUPAC name of 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride (CID 14196436) is 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride.
What is the SMILES notation for 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride?
The canonical SMILES for 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride is Cl.Cn1c2ccccc2c2ncc3[nH]c4ccccc4c3c21.
What is the InChIKey of 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride?
The InChIKey is WHPXGMZBDAPAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3.ClH/c1-21-15-9-5-3-7-12(15)17-18(21)16-11-6-2-4-8-13(11)20-14(16)10-19-17;/h2-10,20H,1H3;1H.
What are the key properties of 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride?
20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 4.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;hydrochloride is sourced from PubChem (CID 14196436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).